Density functional theory with London dispersion corrections

被引：2473

作者：

Grimme, Stefan ^{[1
]}

机构：

[1] Univ Munster, Inst Organ Chem, Munster, Germany

来源：

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE | 2011年 / 1卷 / 02期

关键词：

DER-WAALS INTERACTIONS; RARE-GAS DIMERS; GENERALIZED GRADIENT APPROXIMATION; HOLE DIPOLE-MOMENT; AB-INITIO; NONCOVALENT INTERACTIONS; THERMOCHEMICAL KINETICS; STACKING INTERACTIONS; INTERACTION ENERGIES; INTERMOLECULAR INTERACTIONS;

D O I：

10.1002/wcms.30

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Dispersion corrections to standard Kohn-Sham density functional theory (DFT) are reviewed. The focus is on computationally efficient methods for large systems that do not depend on virtual orbitals or rely on separated fragments. The recommended approaches (van der Waals density functional and DFT-D) are asymptotically correct and can be used in combination with standard or slightly modified (short-range) exchange-correlation functionals. The importance of the dispersion energy in intramolecular cases (conformational problems and thermochemistry) is highlighted. (C) 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 211-228 DOI: 10.1002/wcms.30

引用

收藏

页码：211 / 228

页数：18

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